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Compound Detail

CHEMBL1098362

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O/N=C1\CC(c2ccccc2)Oc2cc(O)cc(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1098362
Phase Preclinical
Structure Type MOL
InChI Key LAVDDSDLUMAHQB-LFIBNONCSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

271.3
MW (Da)
2.80
ALogP
5
HBA
3
HBD
82.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13NO4
MW 271.27
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 1.23

Activity Summary

IC50 2 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H187
CHEMBL2366276
 IC50 5.63 5.63 2320.0 1
KB
CHEMBL398
 IC50 4.07 4.07 84900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H187 IC50 = 2320.0 nM 5.63 Cytotoxicity against human NCI-H187 cells after 5 days by Resazurin Microplate A... 20362442
KB IC50 = 84900.0 nM 4.07 Cytotoxicity against human KB cells after 3 days by Resazurin Microplate Assay 20362442

Literature References

PubMed DOI Target Context # Activities
20362442 10.1016/j.bmcl.2010.03.054 KB 1
20362442 10.1016/j.bmcl.2010.03.054 NCI-H187 1
20362442 10.1016/j.bmcl.2010.03.054 Vero 1

Data from ChEMBL 36 via Core Engine